Summary
IMPPAT Phytochemical identifier: IMPHY016304
Phytochemical name: Phenol, 2,4-bis-(1,1-dimethylethyl), TMS
Synonymous chemical names:2,4-bis(1,1-dimethylethyl)-phenol, 2,4-bis-(1,1-dimethylethyl)-phenol
External chemical identifiers:CID:528937
Chemical structure information
SMILES:
C[Si](Oc1cc(cc(c1)C(C)(C)C)C(C)(C)C)(C)CInChI:
InChI=1S/C17H30OSi/c1-16(2,3)13-10-14(17(4,5)6)12-15(11-13)18-19(7,8)9/h10-12H,1-9H3InChIKey:
PNVRMDDGELICSY-UHFFFAOYSA-NDeepSMILES:
C[Si]Occcccc6)CC)C)C))))CC)C)C))))))C)CFunctional groups:
cO[Si](C)(C)C
Molecular scaffolds
Scaffold Graph/Node/Bond level:
c1ccccc1Scaffold Graph/Node level:
C1CCCCC1Scaffold Graph level:
C1CCCCC1
Chemical classification
ClassyFire Kingdom: Organic compoundsClassyFire Superclass: BenzenoidsClassyFire Class: Benzene and substituted derivatives
ClassyFire Subclass: Phenylpropanes
NP-Likeness score: -0.393
Chemical structure download